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IMPPAT Phytochemical information:
(1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015287
Phytochemical name:
(1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate
Synonymous chemical names:
2-methylpropanoic acid 2,2-dimethyl-1-(2-hydroxy-1-methylethyl) propyl ester
External chemical identifiers:
CID:156477
,
ChEBI:145717
Chemical structure information
SMILES:
OCC(C(C(C)(C)C)OC(=O)C(C)C)C
InChI:
InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3
InChIKey:
YXISVHDWGVMPGJ-UHFFFAOYSA-N
DeepSMILES:
OCCCCC)C)C))OC=O)CC)C)))))C
Functional groups:
CO, COC(C)=O
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organic acids and derivatives
ClassyFire Class:
Carboxylic acids and derivatives
ClassyFire Subclass:
Carboxylic acid derivatives
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty esters
NP Classifier Class:
Wax monoesters
NP-Likeness score:
0.874
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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